Bioallethrin_CONF212_water

Title:	Bioallethrin_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454043
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF212_water
O	-0.556749	0.049838	0.270507
O	0.593489	1.803228	1.040345
O	-4.735920	1.673747	-0.778974
C	2.727913	0.894601	-1.052433
C	3.105564	0.302540	0.268967
C	1.697398	0.111228	-0.252406
C	3.216871	0.221363	-2.310987
C	2.638921	2.394952	-1.179951
C	3.991189	-0.884553	0.376291
C	0.563662	0.763480	0.421476
C	5.300008	-0.841130	0.638825
C	-1.756630	0.562738	0.858316
C	6.060892	0.430469	0.852140
C	6.117092	-2.093831	0.730315
C	-2.438403	1.625303	0.004458
C	-2.740534	-0.572508	0.933473
C	-3.914672	-0.256417	0.365955
C	-3.832835	1.086596	-0.215164
C	-2.374202	-1.846522	1.595847
C	-5.133438	-1.104348	0.255655
C	-5.101346	-2.081942	-0.884350
C	-4.083505	-2.301489	-1.707328
H	3.190111	1.028764	1.072714
H	1.472057	-0.873619	-0.647037
H	3.222816	-0.865122	-2.231433
H	2.586723	0.489388	-3.160811
H	4.235188	0.542367	-2.539850
H	1.864541	2.687004	-1.891882
H	2.437458	2.896054	-0.236590
H	3.588650	2.780775	-1.555007
H	3.529059	-1.854705	0.217342
H	-1.542640	0.926290	1.866943
H	6.528729	0.442418	1.839794
H	5.444457	1.323290	0.760871
H	6.874375	0.513303	0.126890
H	6.595937	-2.180541	1.708932
H	6.923320	-2.087555	-0.007716
H	5.517736	-2.989305	0.567388
H	-1.942372	1.743427	-0.962031
H	-2.469921	2.606818	0.477437
H	-1.680283	-2.416106	0.973504
H	-1.866929	-1.661037	2.544245
H	-3.242981	-2.474871	1.782582
H	-6.017831	-0.470258	0.147836
H	-5.292948	-1.662571	1.183290
H	-6.014522	-2.654833	-1.011770
H	-4.156226	-3.042484	-2.492897
H	-3.143593	-1.767954	-1.631030

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.336936
O1	C12	1.431188
O2	C10	1.210357
O3	C18	1.215809
C4	C8	1.508388
C4	C5	1.496414
C4	C7	1.508737
C4	C6	1.521735
C5	C9	1.484938
C5	C6	1.513724
C5	H23	1.086535
C6	H24	1.084636
C6	C10	1.471362
C7	H25	1.089410
C7	H27	1.091967
C7	H26	1.091387
C8	H30	1.091564
C8	H28	1.091698
C8	H29	1.087024
C9	C11	1.335596
C9	H31	1.086289
C11	C13	1.497135
C11	C14	1.498418
C12	H32	1.093293
C12	C15	1.524117
C12	C16	1.504161
C13	H34	1.088784
C13	H35	1.092979
C13	H33	1.092920
C14	H38	1.089792
C14	H36	1.092933
C14	H37	1.093038
C15	H39	1.092749
C15	C18	1.510920
C15	H40	1.089988
C16	C19	1.481908
C16	C17	1.341861
C17	C18	1.465633
C17	C20	1.488806
C19	H42	1.091416
C19	H41	1.092365
C19	H43	1.088333
C20	H44	1.093547
C20	C21	1.502109
C20	H45	1.094332
C21	H46	1.085509
C21	C22	1.327213
C22	H47	1.082350
C22	H48	1.083474

Solvation input


CPCM Dielectric	-0.03651308Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41852209	Eh
Nuclear Repulsion	1783.13722328	Eh
Electronic Energy	-2748.55574537	Eh
One Electron Energy	-4852.50466881	Eh
Two Electron Energy	2103.94892344	Eh
Potential Energy	-1926.41860880	Eh
Kinetic Energy	961.00008671	Eh
Virial Ratio	2.00459775
Dispersion correction	-0.022757136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.90469	-23.14825	1.75644
y	-8.75212	6.73304	-2.01909
z	-3.04209	3.68164	0.63955
μ [Debye]			6.99379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41852209	Eh
Final Single Point Energy	-965.44127922
CPCM Dielectric	-0.03651308	Eh
Nuclear Repulsion	1783.13722328	Eh
Dispersion correction	-0.022757136	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License